EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Cathinone
	Molecular Formula	C9H11NO
	IUPAC Name*	(2S)-2-amino-1-phenylpropan-1-one
	SMILES	C[C@@H](C(=O)C1=CC=CC=C1)N
	InChI	InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
	InChIKey	PUAQLLVFLMYYJJ-ZETCQYMHSA-N
	Synonyms	Cathinone; Norephedrone; d-Cathinone; 71031-15-7; l-Cathinone; (2S)-2-amino-1-phenylpropan-1-one; Cathinone [INN]; Cathinonum; Catinona; (S)-(-)-Cathinone; (S)-2-Aminopropiophenone; (-)-Cathinone; S-(-)-cathinone; alpha-Aminopropiophenone; 1-Propanone, 2-amino-1-phenyl-, (S)-; CHEBI:4110; (-)-.alpha.-Aminopropiophenone; C08301; 540EI4406J; J18.754B; (4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-amine; Cathinone (incb:green list); CATHINONE [INCB:GREEN LIST]; Cathinonum [INN-Latin]; Catinona [INN-Spanish]; 1-Propanone, 2-amino-1-phenyl-, (2S)-; NCGC00168262-01; NCGC00168262-02; BRN 5247015; (-)-alpha-Aminopropiophenone; CCRIS 9310; DEA No. 1235; UNII-540EI4406J; S(-)-Cathinone; (2S)-2-Amino-1-phenyl-1-propanone; CATHINONE [MI]; CATHINONE [MART.]; CATHINONE [WHO-DD]; SCHEMBL34513; CATHINONE [USP IMPURITY]; CHEMBL2104047; DTXSID0050427; 2-Amino-1-phenyl-1-propanone #; PDSP1_001350; PDSP2_001334; ZINC53165481; DB01560; Q414242; AMFETAMINE SULFATE IMPURITY C [EP IMPURITY]
	CAS	71031-15-7
	PubChem CID	62258
	ChEMBL ID	CHEMBL2104047

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Alkyl-phenylketones	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	149.19	ALogp:	1.1
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.1	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.908	MDCK Permeability:	0.00006730
Pgp-inhibitor:	0	Pgp-substrate:	0.059
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.984	Plasma Protein Binding (PPB):	43.41%
Volume Distribution (VD):	2.914	Fu:	69.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.736	CYP1A2-substrate:	0.103
CYP2C19-inhibitor:	0.061	CYP2C19-substrate:	0.35
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.065
CYP2D6-inhibitor:	0.424	CYP2D6-substrate:	0.557
CYP3A4-inhibitor:	0.079	CYP3A4-substrate:	0.228

ADMET: Excretion

Clearance (CL):

6.665

Half-life (T1/2):

0.753

ADMET: Toxicity

hERG Blockers:	0.096	Human Hepatotoxicity (H-HT):	0.139
Drug-inuced Liver Injury (DILI):	0.093	AMES Toxicity:	0.047
Rat Oral Acute Toxicity:	0.832	Maximum Recommended Daily Dose:	0.039
Skin Sensitization:	0.154	Carcinogencity:	0.075
Eye Corrosion:	0.012	Eye Irritation:	0.058
Respiratory Toxicity:	0.494

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000076		0.618			D0X9RY		0.571
ENC000192		0.618			D0B7OD		0.543
ENC000013		0.571			D0T3LF		0.487
ENC000174		0.568			D05BMG		0.487
ENC000637		0.535			D0R1CR		0.465
ENC000175		0.525			D0S7VO		0.404
ENC000176		0.500			D0P6UB		0.386
ENC000130		0.465			D01ZJK		0.386
ENC001914		0.452			D0W9WF		0.383
ENC000219		0.450			D07ONP		0.375

*Note: the compound similarity was calculated by RDKIT.